2-dimethoxyphosphorylethanol;5-(2-dimethoxyphosphorylethoxy)-7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione;7-[(4-fluorophenyl)methyl]-5-hydroxy-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione

C48H50F2N4O17P2 — CID 158128272

About 2-dimethoxyphosphorylethanol;5-(2-dimethoxyphosphorylethoxy)-7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione;7-[(4-fluorophenyl)methyl]-5-hydroxy-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione

2-dimethoxyphosphorylethanol;5-(2-dimethoxyphosphorylethoxy)-7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione;7-[(4-fluorophenyl)methyl]-5-hydroxy-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione (PubChem CID 158128272) has the molecular formula C48H50F2N4O17P2 and a molecular weight of 1054.88 g/mol. Its IUPAC name is 2-dimethoxyphosphorylethanol;5-(2-dimethoxyphosphorylethoxy)-7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione;7-[(4-fluorophenyl)methyl]-5-hydroxy-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione.

Molecular Properties

• Compound Name: 2-dimethoxyphosphorylethanol;5-(2-dimethoxyphosphorylethoxy)-7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione;7-[(4-fluorophenyl)methyl]-5-hydroxy-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione
• PubChem CID: 158128272
• Molecular Formula: C48H50F2N4O17P2
• Molecular Weight: 1054.88 g/mol
• Exact Mass: 1054.26
• IUPAC Name: 2-dimethoxyphosphorylethanol;5-(2-dimethoxyphosphorylethoxy)-7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione;7-[(4-fluorophenyl)methyl]-5-hydroxy-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione
• SMILES: COCOc1c2c(c(O)c3cccnc13)C(=O)N(Cc1ccc(F)cc1)C2=O.COCOc1c2c(c(OCCP(=O)(OC)OC)c3cccnc13)C(=O)N(Cc1ccc(F)cc1)C2=O.COP(=O)(CCO)OC
• InChI: InChI=1S/C24H24FN2O8P.C20H15FN2O5.C4H11O4P/c1-31-14-35-22-19-18(23(28)27(24(19)29)13-15-6-8-16(25)9-7-15)21(17-5-4-10-26-20(17)22)34-11-12-36(30,32-2)33-3;1-27-10-28-18-15-14(17(24)13-3-2-8-22-16(13)18)19(25)23(20(15)26)9-11-4-6-12(21)7-5-11;1-7-9(6,8-2)4-3-5/h4-10H,11-14H2,1-3H3;2-8,24H,9-10H2,1H3;5H,3-4H2,1-2H3
• InChIKey: FSLJMQMKLPFWNN-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 258.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1054.88
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-dimethoxyphosphorylethanol;5-(2-dimethoxyphosphorylethoxy)-7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione;7-[(4-fluorophenyl)methyl]-5-hydroxy-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione?

The IUPAC name of 2-dimethoxyphosphorylethanol;5-(2-dimethoxyphosphorylethoxy)-7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione;7-[(4-fluorophenyl)methyl]-5-hydroxy-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione (CID 158128272) is 2-dimethoxyphosphorylethanol;5-(2-dimethoxyphosphorylethoxy)-7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione;7-[(4-fluorophenyl)methyl]-5-hydroxy-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione.

What is the SMILES notation for 2-dimethoxyphosphorylethanol;5-(2-dimethoxyphosphorylethoxy)-7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione;7-[(4-fluorophenyl)methyl]-5-hydroxy-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione?

The canonical SMILES for 2-dimethoxyphosphorylethanol;5-(2-dimethoxyphosphorylethoxy)-7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione;7-[(4-fluorophenyl)methyl]-5-hydroxy-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione is COCOc1c2c(c(O)c3cccnc13)C(=O)N(Cc1ccc(F)cc1)C2=O.COCOc1c2c(c(OCCP(=O)(OC)OC)c3cccnc13)C(=O)N(Cc1ccc(F)cc1)C2=O.COP(=O)(CCO)OC.

What is the InChIKey of 2-dimethoxyphosphorylethanol;5-(2-dimethoxyphosphorylethoxy)-7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione;7-[(4-fluorophenyl)methyl]-5-hydroxy-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione?

The InChIKey is FSLJMQMKLPFWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN2O8P.C20H15FN2O5.C4H11O4P/c1-31-14-35-22-19-18(23(28)27(24(19)29)13-15-6-8-16(25)9-7-15)21(17-5-4-10-26-20(17)22)34-11-12-36(30,32-2)33-3;1-27-10-28-18-15-14(17(24)13-3-2-8-22-16(13)18)19(25)23(20(15)26)9-11-4-6-12(21)7-5-11;1-7-9(6,8-2)4-3-5/h4-10H,11-14H2,1-3H3;2-8,24H,9-10H2,1H3;5H,3-4H2,1-2H3.

What are the key properties of 2-dimethoxyphosphorylethanol;5-(2-dimethoxyphosphorylethoxy)-7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione;7-[(4-fluorophenyl)methyl]-5-hydroxy-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione?

2-dimethoxyphosphorylethanol;5-(2-dimethoxyphosphorylethoxy)-7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione;7-[(4-fluorophenyl)methyl]-5-hydroxy-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione has a molecular weight of 1054.88 g/mol, XLogP of 7.34, 20 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dimethoxyphosphorylethanol;5-(2-dimethoxyphosphorylethoxy)-7-[(4-fluorophenyl)methyl]-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione;7-[(4-fluorophenyl)methyl]-5-hydroxy-9-(methoxymethoxy)pyrrolo[3,4-g]quinoline-6,8-dione is sourced from PubChem (CID 158128272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).